tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

About tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (PubChem CID 140921338) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
PubChem CID	140921338
Molecular Formula	C27H29N5O3
Molecular Weight	471.56 g/mol
Exact Mass	471.23
IUPAC Name	tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILES	[C-]#[N+]C[C@H]1C(C)[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3C)cc(NC(=O)OC(C)(C)C)c2cn1
InChI	InChI=1S/C27H29N5O3/c1-15-7-8-29-13-19(15)17-9-18-11-23(32-25(33)24-16(2)20(24)12-28-6)30-14-21(18)22(10-17)31-26(34)35-27(3,4)5/h7-11,13-14,16,20,24H,12H2,1-5H3,(H,31,34)(H,30,32,33)/t16?,20-,24-/m0/s1
InChIKey	GHESABWLWXDIGQ-XTWZVZNTSA-N
XLogP	5.69
TPSA	97.57 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (CID 140921338) is tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is [C-]#[N+]C[C@H]1C(C)[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3C)cc(NC(=O)OC(C)(C)C)c2cn1.

What is the InChIKey of tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?

The InChIKey is GHESABWLWXDIGQ-XTWZVZNTSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-15-7-8-29-13-19(15)17-9-18-11-23(32-25(33)24-16(2)20(24)12-28-6)30-14-21(18)22(10-17)31-26(34)35-27(3,4)5/h7-11,13-14,16,20,24H,12H2,1-5H3,(H,31,34)(H,30,32,33)/t16?,20-,24-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?

tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate has a molecular weight of 471.56 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 140921338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).